ID: ALA4643187

Max Phase: Preclinical

Molecular Formula: C21H32N6O7S

Molecular Weight: 512.59

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C21H32N6O7S/c1-3-13(2)17(22)21(30)25-35(31,32)34-12-16-19(29)18(28)15(11-33-16)9-10-27-24-20(23-26-27)14-7-5-4-6-8-14/h4-8,13,15-19,28-29H,3,9-12,22H2,1-2H3,(H,25,30)/t13?,15-,16-,17+,18+,19-/m1/s1

Standard InChI Key:  QXZWMLMZDQAXPW-RUNXHEPMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 512.59

Molecular Weight (Monoisotopic): 512.2053

AlogP: -0.78

#Rotatable Bonds: 11

Polar Surface Area: 191.78

Molecular Species: ACID

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.74

CX Basic pKa: 6.88

CX LogP: -0.47

CX LogD: -0.38

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -0.36

References

1. De Ruysscher D, Pang L, Mattelaer CA, Nautiyal M, De Graef S, Rozenski J, Strelkov SV, Lescrinier E, Weeks SD, Van Aerschot A..  (2020)  Phenyltriazole-functionalized sulfamate inhibitors targeting tyrosyl- or isoleucyl-tRNA synthetase.,  28  (15): [PMID:32631562] [10.1016/j.bmc.2020.115580]

Source

Source(1):

• Scientific Literature